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Information card for entry 1519584
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| Coordinates | 1519584.cif |
|---|
| Formula | C26 H35 Cl3 Mn2 N13 O21.5 |
|---|---|
| Calculated formula | C26 H35 Cl3 Mn2 N13 O21.5 |
| SMILES | [Mn]1234([O]5[Mn]67([OH2])([OH2])[n]8ccccc8C(N)=[N]6[N]1=C(N)c1[n]2c(ccc1)c1[n]3c(ccc1)C(N)=[N]4N=C5c1[n]7cccc1)([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=N(=O)C.O.CN(=O)=O |
| Title of publication | C26H35Cl3Mn2N13O21.50 |
| Authors of publication | Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B. |
| Journal of publication | Crystal Structure Report Archive |
| Year of publication | 2004 |
| Pages of publication | 1067 |
| a | 9.1978 ± 0.0008 Å |
| b | 12.711 ± 0.004 Å |
| c | 18.081 ± 0.005 Å |
| α | 88.34 ± 0.02° |
| β | 80.737 ± 0.012° |
| γ | 86.262 ± 0.014° |
| Cell volume | 2081.5 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1575 |
| Residual factor for significantly intense reflections | 0.0943 |
| Weighted residual factors for significantly intense reflections | 0.2176 |
| Weighted residual factors for all reflections included in the refinement | 0.2472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
1519584.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519584.cif |
| 136192 | 2015-05-13 | cif/ Adding structures of 1519584 via cif-deposit CGI script. |
1519584.cif |
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Users of the data should acknowledge the original authors of the
structural data.